m1102
  Mrv1572012151519582D          

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   15.9299   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3593   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6452   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1061   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2496   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5 15  1  0  0  0  0
  7  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB003904

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CC(O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H68NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-34(38)42-30-33(31-44-46(40,41)43-28-27-36)45-35(39)29-32(37)25-23-21-19-10-8-6-4-2/h14-15,32-33,37H,3-13,16-31,36H2,1-2H3,(H,40,41)/b15-14-/t32?,33-/m1/s1

> <INCHI_KEY>
OONWHZRHFUDHLM-OTWFKUADSA-N

> <FORMULA>
C35H68NO9P

> <MOLECULAR_WEIGHT>
677.901

> <EXACT_MASS>
677.463169772

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
79.88255310487952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(3-hydroxydodecanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
7.969045305036272

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000097951546987

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003132175717

> <JCHEM_PKA_STRONGEST_BASIC>
9.999924995081619

> <JCHEM_POLAR_SURFACE_AREA>
154.60999999999999

> <JCHEM_REFRACTIVITY>
184.43400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(3-hydroxydodecanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
